1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea

C20H18ClF3N6O — CID 122321868

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea (PubChem CID 122321868) has the molecular formula C20H18ClF3N6O and a molecular weight of 450.85 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea
• PubChem CID: 122321868
• Molecular Formula: C20H18ClF3N6O
• Molecular Weight: 450.85 g/mol
• Exact Mass: 450.12
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea
• SMILES: CN(C)c1cnnc(Nc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
• InChI: InChI=1S/C20H18ClF3N6O/c1-30(2)15-10-18(29-25-11-15)26-12-3-5-13(6-4-12)27-19(31)28-14-7-8-17(21)16(9-14)20(22,23)24/h3-11H,1-2H3,(H,26,29)(H2,27,28,31)
• InChIKey: UVQYTPNSFRKSFH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.85
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea (CID 122321868) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea is CN(C)c1cnnc(Nc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea?

The InChIKey is UVQYTPNSFRKSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O/c1-30(2)15-10-18(29-25-11-15)26-12-3-5-13(6-4-12)27-19(31)28-14-7-8-17(21)16(9-14)20(22,23)24/h3-11H,1-2H3,(H,26,29)(H2,27,28,31).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea has a molecular weight of 450.85 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea is sourced from PubChem (CID 122321868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).